1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene

C18H19N2O8S2- — CID 155007533

IUPAC1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene
SMILESO=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccccc1)S(=O)[O-]
InChIInChI=1S/C18H20N2O8S2/c21-17(22)12-19(29(25)26)10-14-6-4-5-7-15(14)11-20(13-18(23)24)30(27,28)16-8-2-1-3-9-16/h1-9H,10-13H2,(H,21,22)(H,23,24)(H,25,26)/p-1
InChIKeyKPHLJHAXQIZXIA-UHFFFAOYSA-M
MW455.49 g/mol
LogP0.64
Rot. Bonds11

About 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene

1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene (PubChem CID 155007533) has the molecular formula C18H19N2O8S2- and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene.

Molecular Properties

Compound Name1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene
PubChem CID155007533
Molecular FormulaC18H19N2O8S2-
Molecular Weight455.49 g/mol
Exact Mass455.06
IUPAC Name1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene
SMILESO=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccccc1)S(=O)[O-]
InChIInChI=1S/C18H20N2O8S2/c21-17(22)12-19(29(25)26)10-14-6-4-5-7-15(14)11-20(13-18(23)24)30(27,28)16-8-2-1-3-9-16/h1-9H,10-13H2,(H,21,22)(H,23,24)(H,25,26)/p-1
InChIKeyKPHLJHAXQIZXIA-UHFFFAOYSA-M
XLogP0.64
TPSA155.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene?
The IUPAC name of 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene (CID 155007533) is 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene.
What is the SMILES notation for 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene?
The canonical SMILES for 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene is O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccccc1)S(=O)[O-].
What is the InChIKey of 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene?
The InChIKey is KPHLJHAXQIZXIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N2O8S2/c21-17(22)12-19(29(25)26)10-14-6-4-5-7-15(14)11-20(13-18(23)24)30(27,28)16-8-2-1-3-9-16/h1-9H,10-13H2,(H,21,22)(H,23,24)(H,25,26)/p-1.
What are the key properties of 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene?
1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene has a molecular weight of 455.49 g/mol, XLogP of 0.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene is sourced from PubChem (CID 155007533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).